module CPMDData ! Module for data required for the CPMD interface. ! Data passed from CPMD. use MemoryManager, only: TagIntType use constants, only: dp, int64 implicit none save ! NSTATES: number of states. ! NCOMPLETE: number of states that are part of complete degenerate ! sets. Used only in CPMD routines. The highest energy ! incomplete degenerate sets are automatically detected in the ! gamma-point symmetry routines. nStates is set to be nComplete. ! NROTOP: number of rotational symmetry operations. ! NTRANSLAT: number of translational symmetry operations. ! NSpGpOp: number of space group operations of the cell. ! NKPS: Number of k-points (excluding symmetry equivalent ones.) ! NKPTRANS: number of translational operations of supercell ! equivalent to the k-point mesh. ! CELLSIZES: dimensions of supercell in terms of the primitive cell. Used ! only in gamma-point calculations when treating translational ! symmetry separately from rotational. INTEGER :: NSTATES, NROTOP, NTRANSLAT, NCOMPLETE, NKPS, NKPTRANS, NSpGpOp, CellSizes(3) ! BIGCELL: true if the cell is non-primitive. ! PROJECT: true if states are projected according to ! translational symmetry. ! TSPACEGP: true if using all space group operations, rather ! than considering rotational and translaitonal ! symmetries separately. ! TKP: true if doing a k-point calculation rather than gamma-point. LOGICAL :: BIGCELL, PROJECT, TSPACEGP, TKP ! XI: finite size correction. See paper by Fraser et al. Currently ! not used---superseded by periodic image integrals. ! EIONION: nuclear-nuclear interactions. ! DEGENTOL: Tolerance (in eV) below which eigenvalues are taken to be ! degenerate. real(dp) :: XI, EIONION, DEGENTOL ! ROT_CHAR: characters of (the degenerate sets of) the ! wavefunctions. ! EIGENVALUES:eigenvalues of the states, in rydberg. ! PIInt: Periodic image integrals, <ii|ii>_PI. ! Interaction of a charge density, i*i with it's periodic images ! but not itself. <ii|ii>_PI=<ii|ii>_space - <ii|ii>_cell ! =~<ii|ii>_space - <ii|ii>_attenuated ! TRANS_CHAR:characters of (the degenerate sets of) the ! wavefunctions. If the translational irreducible ! representations are real, then these are the ! representations of the (1D) symmetry states. ! GROUP_CHAR:characters due to the operations of the full ! space group (or at least a large subgroup thereof. ! Trans_Char_Table: character table of translational symmetry group. ! Used when considering rotational symmetry separately from ! rotational symmetry. ! KPnt_Char: Translational representation spanned by each k-point. Used when ! considering a k-point mesh to be equivalent to an effective ! supercell. Legacy. Superseded by directly working with k-point ! vectors (i.e. directly conserving crystal momenta) with vector ! propogators and Abelian symmetry. ! IMPROPER_ROT: true if operation is improper. ! K_VECTORS: Stores the momentum of each translational label ! ROT/TRANS_LABEL : label characters of states by unique ! representations. ! KPNT_CHAR: Representation of a state with a given k-point ! the translational symmetry operations of the ! equivalent supercell. ! KPNTIND: K-point index of each state (using a combined index). real(dp), ALLOCATABLE :: ROT_CHAR(:, :) ! shape: (NSTATES,NROTOP) real(dp), ALLOCATABLE :: EIGENVALUES(:) ! shape: (NSTATES) real(dp), ALLOCATABLE :: PIInt(:) ! shape: (NStates) complex(dp), ALLOCATABLE :: TRANS_CHAR(:, :) ! shape: (NSTATES,NTRANSLAT) complex(dp), ALLOCATABLE :: GROUP_CHAR(:, :) ! shape: (nSpGpOp,NSTATES) complex(dp), ALLOCATABLE :: TRANS_CHAR_TABLE(:, :) ! shape: (NTRANSLAT,NTRANSLAT) complex(dp), ALLOCATABLE :: KPNT_CHAR(:, :) ! shape: (NKPTRANS,NKPS) LOGICAL, ALLOCATABLE :: IMPROPER_OP(:) ! shape: (NROTOP*NTRANSLAT) INTEGER, ALLOCATABLE :: K_VECTORS(:, :) ! shape: (3,NTRANSLAT) INTEGER, ALLOCATABLE :: ROT_LABEL(:) ! shape: (NSTATES) INTEGER, ALLOCATABLE :: TRANS_LABEL(:) ! shape: (NSTATES) INTEGER, ALLOCATABLE :: KPNTIND(:) ! shape: (2*nkps*nStates) ! Memory logging tags. INTEGER(TagIntType) :: tagROT_CHAR = 0 INTEGER(TagIntType) :: tagEIGENVALUES = 0 INTEGER(TagIntType) :: tagPIInt = 0 INTEGER(TagIntType) :: tagTRANS_CHAR = 0 INTEGER(TagIntType) :: tagGROUP_CHAR = 0 INTEGER(TagIntType) :: tagTRANS_CHAR_TABLE = 0 INTEGER(TagIntType) :: tagKPNT_CHAR = 0 INTEGER(TagIntType) :: tagIMPROPER_OP = 0 INTEGER(TagIntType) :: tagK_VECTORS = 0 INTEGER(TagIntType) :: tagROT_LABEL = 0 INTEGER(TagIntType) :: tagTRANS_LABEL = 0 INTEGER(TagIntType) :: tagKPNTIND = 0 end module CPMDData

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